Rdm:nmr-publishing

Publishing the NMR research data

If you have not already done so, see instructions for registering an ORCID and connecting it to the Imperial College Data Repository
1. Log in to the Imperial College Data Repository and select deposit data
2. You will need to complete the fields indicated with red arrows, Make sure you know the location of the files shown below, as acquired in the previous section.
  1. The minimum number of files you need is two, a Chemdraw .cdxml file and a Bruker .zip archive (or Jeol .jdf file) containing the raw data.
3. With the item Member of collection / collaboration you should have the authority to make your deposition a member of the 1st Year undergraduate synthesis laboratory (which already has DOI:10.14469/hpc/6215 assigned).
4. Press the submit button when you should get the response shown. Your publication DOI is shown with the red arrow. Record this in your notebook.
Click on the DOI link to show the full record of your data.
1. Item 1 is the Spectrometer data. It contains all the information collected by the instrument such as the FID.
2. Item 2 is a licence file specific to the spectrometer data that allows you to use (un)licensed MestreNova to generate and view the spectrum. On college computers you are already using a licensed copy of MestreNova so this file is not actually needed. It allows others without a previously licensed version of MestreNova to view the spectrum.
3. Item 3 is the MestreNova transformation of the spectrometer data, which can contain much additional information about the molecule if added.
4. Item 4 is the license file for the Mestrenova transformation, corresponding to the spectrometer data in 2. Again, with an already licensed version of Mestrenova you do not need to use this file.
5. Item 5 is the JCAMP-DX version of the spectrum. It contains only the spectrum and no actual spectrometer data. It is included because JCAMP-DX is a widely used format for expressing NMR spectra. It can be viewed by Mestrenova, but if you have 1 or 3 its use is not necessary.
6. Item 6 is the InChI molecular descriptor for the compound corresponding to the data (as generated from your ChemDraw file). InChI is an international standard for identifying molecules.
7. Item 7 is the InChI Key molecular descriptor for the compound corresponding to the data (as generated from your ChemDraw file) and is a shortened version of the InChI identifier. It can be used for searches of any molecule with the same key on the Web and in most chemical search engines.